ChemSpider 2D Image | 3-Chloro-N-[4-cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]benzamide | C17H13ClN6O

3-Chloro-N-[4-cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]benzamide

  • Molecular FormulaC17H13ClN6O
  • Average mass352.778 Da
  • Monoisotopic mass352.083923 Da
  • ChemSpider ID4973637

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Chlor-N-[4-cyan-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]benzamid [German] [ACD/IUPAC Name]
3-Chloro-N-[4-cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]benzamide [ACD/IUPAC Name]
3-Chloro-N-[4-cyano-1-(4,6-diméthyl-2-pyrimidinyl)-1H-pyrazol-5-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-N-[4-cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]- [ACD/Index Name]
3-chloro-N-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-5-yl]benzamide
3-Chloro-N-[4-cyano-2-(4,6-dimethyl-pyrimidin-2-yl)-2H-pyrazol-3-yl]-benzamide
3-chloro-N-[4-cyano-2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]benzamide
879562-49-9 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 14594435 [DBID]
ZINC04999318 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.691
    Molar Refractivity: 96.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.85
    ACD/KOC (pH 5.5): 326.78
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.83
    ACD/KOC (pH 7.4): 326.61
    Polar Surface Area: 96 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 252.0±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-012  (Modified Grain method)
    Subcooled liquid VP: 5.85E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  111.4
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -18.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0237
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9267  (months      )
   Biowin4 (Primary Survey Model) :   3.1766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0007
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4502
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.8E-008 Pa (5.85E-010 mm Hg)
  Log Koa (Koawin est  ): 19.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.5 
       Octanol/air (Koa) model:  2.14E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3217 E-12 cm3/molecule-sec
      Half-Life =     2.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.4
      Log Koc:  2.361 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.619 (BCF = 4.161)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.637E+016  hours   (3.182E+015 days)
    Half-Life from Model Lake : 8.331E+017  hours   (3.471E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.96e-010       48.2         1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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